CID 59519796

C11H14BNO4 — CID 59519796

IUPAC—
SMILES[B]C(=O)N1C[C@@H]2C(=O)CC[C@@H]2C1C(=O)OCC
InChIInChI=1S/C11H14BNO4/c1-2-17-10(15)9-6-3-4-8(14)7(6)5-13(9)11(12)16/h6-7,9H,2-5H2,1H3/t6-,7-,9?/m0/s1
InChIKeyVQPHXNPEEKJZAH-ASLNEKEESA-N
MW235.05 g/mol
LogP0.12
Rot. Bonds2

About CID 59519796

CID 59519796 (PubChem CID 59519796) has the molecular formula C11H14BNO4 and a molecular weight of 235.05 g/mol.

Molecular Properties

Compound NameCID 59519796
PubChem CID59519796
Molecular FormulaC11H14BNO4
Molecular Weight235.05 g/mol
Exact Mass235.10
IUPAC Name—
SMILES[B]C(=O)N1C[C@@H]2C(=O)CC[C@@H]2C1C(=O)OCC
InChIInChI=1S/C11H14BNO4/c1-2-17-10(15)9-6-3-4-8(14)7(6)5-13(9)11(12)16/h6-7,9H,2-5H2,1H3/t6-,7-,9?/m0/s1
InChIKeyVQPHXNPEEKJZAH-ASLNEKEESA-N
XLogP0.12
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.05
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59519796?
The IUPAC name of CID 59519796 (CID 59519796) is not available.
What is the SMILES notation for CID 59519796?
The canonical SMILES for CID 59519796 is [B]C(=O)N1C[C@@H]2C(=O)CC[C@@H]2C1C(=O)OCC.
What is the InChIKey of CID 59519796?
The InChIKey is VQPHXNPEEKJZAH-ASLNEKEESA-N. The full InChI is InChI=1S/C11H14BNO4/c1-2-17-10(15)9-6-3-4-8(14)7(6)5-13(9)11(12)16/h6-7,9H,2-5H2,1H3/t6-,7-,9?/m0/s1.
What are the key properties of CID 59519796?
CID 59519796 has a molecular weight of 235.05 g/mol, XLogP of 0.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59519796 is sourced from PubChem (CID 59519796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).